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199273-82-0 | Benzoic acid, 4-[(6-mercaptohexyl)oxy]-, 4-(5-hexen-1-yloxy)phenyl ester
CAS No: 199273-82-0 Catalog No: AG002BZZ MDL No:
Product Description
Catalog Number:
AG002BZZ
Chemical Name:
Benzoic acid, 4-[(6-mercaptohexyl)oxy]-, 4-(5-hexen-1-yloxy)phenyl ester
CAS Number:
199273-82-0
Molecular Formula:
C25H32O4S
Molecular Weight:
428.5842
IUPAC Name:
(4-hex-5-enoxyphenyl) 4-(6-sulfanylhexoxy)benzoate
InChI:
InChI=1S/C25H32O4S/c1-2-3-4-7-18-28-23-14-16-24(17-15-23)29-25(26)21-10-12-22(13-11-21)27-19-8-5-6-9-20-30/h2,10-17,30H,1,3-9,18-20H2
InChI Key:
LJEMNQPWNZKNGB-UHFFFAOYSA-N
SMILES:
SCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OCCCCC=C
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.202g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.587g/mol
Monoisotopic Mass:
428.202g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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